Dear all,
I am facing the following problem when I have installed the NWChem-6.0. on our workstation.
1. When I have included any MKL libraries (SCALAPACK, BLAS, BLACS) in the build file, although the make file is not printing any errors, I observed the following error during the run time of the executable.
ERROR FROM THE OUTPUT FILE STARTS HERE:
Superposition of Atomic Density Guess
------------------------------------------------------------------------
Sum of atomic energies: -75.75081731
------------------------------------------------------------------------
ga_orthog: hard zero 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
17: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
0:0:ga_orthog: hard zero:: 1
(rank:0 hostname:varahi.intranet.jncasr.ac.in pid:13050):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
ERROR FROM THE OUTPUT FILE ENDS HERE
2. By seeing the other related posts I have included the following command in the input file
set lindep:n_dep 0
but still I was facing with the same problem.
3. Surprisingly, the same version when compiled with out any MKL libraries don't create any of these problems. I have checked the paths of all the libraries and include files and everything is perfect (which could be the reason, I feel, for zero errors in the make.log file even when compiled with MKL libraries).
I am copying the build file (for the case 3, I have not included the MKL variables) and the input file.
Please suggest me what is going wrong.
Thanking you in advance,
Chaitanya.
INPUT FILE:
echo
title h2o_preliminary_calculations
start h2o_prelim
geometry
O -1.09473683 1.05263156 0.00000000
H -0.13473683 1.05263156 0.00000000
H -1.41519142 1.95756739 0.00000000
end
basis
* library 6-31g*
end
task scf
BUILD FILE:
export NWCHEM_TOP=/home/sharma/Softwares/nwchem-6.0_no_optimize_all_intel
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export CC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/icc
export FC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/ifort
export USE_MPI=y
export USE_MPIF=y
export MPI_HOME=/opt/intel/impi/4.0.2
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI='-lmpigf -lmpigi -lmpi_ilp64 -lmpi'MKL_HOME="/opt/intel/mkl"
MKL_LIB="$MKL_HOME/lib/intel64"
MKL_INCLUDE="$MKL_HOME/include/intel64/ilp64"
export USE_64TO32=yes
export HAS_BLAS=yes
export BLASOPT="-L$MKL_LIB -lmkl_blas95_ilp64" # the other existing blas library is libmkl_blas95_lp64
export USE_LAPACK=yes
export USE_SCALAPACK=yes
export SCALAPACK="-i8 -I$MKL_INCLUDE -L$MKL_LIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export LAPACK="-i8 -I$MKL_INCLUDE -L$MKL_LIB -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"